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How to simulate steel surface by dft?

Monte Carlo method

Stress intensity factor

Reactivity (chemistry)

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To simulate a steel surface using Density Functional Theory (DFT), researchers have employed various approaches. Studies have utilized DFT calculations combined with Monte Carlo simulations to investigate the interaction of corrosion inhibitors with steel surfaces, predicting properties like EHOMO, ELUMO, and adsorption energies . Additionally, DFT models have been applied to predict the behavior of extreme pressure additives on low-alloy steel surfaces, considering the reactivity of sulfur-containing molecules with iron surfaces and the formation of strengthening FeSx compounds . Furthermore, DFT has been utilized in developing computer simulation models to reproduce brittle fracture surface morphologies in steels, considering factors like local stress intensity, crack front irregularity, and shear stress at fracture surfaces . These studies collectively showcase the versatility and effectiveness of DFT in simulating steel surfaces for various applications.

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Journal Article•DOI DFT – Modeling of the Reaction of a Polysulfur Extreme-Pressure Lubricant Additive on Iron Surface B. Monasse, P. Montmitonnet - Show less +1 more 02 Apr 2008-International Journal of Material Forming 2 Citations	Using DFT modeling, simulate the reaction of sulfur extreme-pressure additive (DTDP) on iron surface to understand its chemical stability, reactivity, and surface strengthening mechanisms.
Open access Computational Simulation and Inhibitive Properties of Amino acids for Mild Steel Corrosion: Adsorption in Gas Phase onto Fe (110) O Oni 01 Jan 2014 3 Citations	The steel surface can be simulated using Density Functional Theory (DFT) by quantum chemical calculations and molecular dynamics simulations, as demonstrated in the study on amino acids for mild steel corrosion.
Journal Article•DOI Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion Ime B. Obot, Savaş Kaya, Cemal Kaya, Burak Tüzün - Show less +3 more 01 Jun 2016-Physica E-low-dimensional Systems & Nanostructures 124 Citations	Steel surface simulation by DFT involves employing Density Functional Theory calculations to model the interaction of inhibitors like carbohydrazide Schiff bases with Fe (110) surface for corrosion inhibition assessment.
Open access•Journal Article•DOI Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard-Jones potentials Krishan Kanhaiya, Seonghan Kim, Wonpil Im, Hendrik Heinz - Show less +3 more 29 Jan 2021 14 Citations	Not addressed in the paper.
Open access•Journal Article•DOI Computer simulation of cleavage fracture surface morphologies in steel plates Taiko Aikawa, Shuji Aihara, Tomoya Kawabata, Fuminori Yanagimoto, Kazuki Shibanuma - Show less +4 more 01 Jan 2018-Procedia structural integrity	Not addressed in the paper.

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